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Chemical ID: 5160957
Chemical ID:
5160957
Name [?]:
3-(benzo[1,3]dioxol-5-ylmethyl)-1H-pyrrole
SMILES [?]:
c1cc2c(cc1Cc3cc[nH]c3)OCO2
InChi [?]:
InChI=1/C12H11NO2/c1-2-11-12(15-8-14-11)6-9(1)5-10-3-4-13-7-10/h1-4,6-7,13H,5,8H2
InChi Info:
AuxInfo=1/0/N:1,2,9,10,7,5,12,14,6,8,3,4,11,15,13/rA:15nCCCCCCCCCCNCOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d8s11;s4;s13;s3s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11NO2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.45211 |
Area: | 369.888 |
Solvation: | -2.7951 |
Coulombic: | -27.4407 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 201.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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